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6090-78-4 molecular structure
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N-(2-bromophenyl)-2-chloroacetamide

ChemBase ID: 27038
Molecular Formular: C8H7BrClNO
Molecular Mass: 248.50428
Monoisotopic Mass: 246.93995353
SMILES and InChIs

SMILES:
N(c1c(Br)cccc1)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccccc1Br
InChI:
InChI=1S/C8H7BrClNO/c9-6-3-1-2-4-7(6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
InChIKey:
FHWXHTWOJWDSAR-UHFFFAOYSA-N

Cite this record

CBID:27038 http://www.chembase.cn/molecule-27038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromophenyl)-2-chloroacetamide
IUPAC Traditional name
N-(2-bromophenyl)-2-chloroacetamide
Synonyms
N-(2-Bromophenyl)-2-chloroacetamide
CAS Number
6090-78-4
MDL Number
MFCD00507421
PubChem SID
160990345
PubChem CID
2302391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2302391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.404819  H Acceptors
H Donor LogD (pH = 5.5) 2.5170527 
LogD (pH = 7.4) 2.5170486  Log P 2.5170527 
Molar Refractivity 53.297 cm3 Polarizability 19.977179 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Hydrophobicity(logP)
2.015 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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